13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C62H54N4 — CID 167420504

About 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 167420504) has the molecular formula C62H54N4 and a molecular weight of 855.14 g/mol. Its IUPAC name is 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• PubChem CID: 167420504
• Molecular Formula: C62H54N4
• Molecular Weight: 855.14 g/mol
• Exact Mass: 854.43
• IUPAC Name: 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(C3=CCC(C(C)(C)C)C=C3)c3ccccc3)c3c4ccccc4n5c23)C2C=CC=CC2)cc1
• InChI: InChI=1S/C62H54N4/c1-61(2,3)39-25-29-43(30-26-39)63(41-17-9-7-10-18-41)53-35-33-45-49-37-56-50(38-55(49)65-51-23-15-13-21-47(51)57(53)59(45)65)46-34-36-54(58-48-22-14-16-24-52(48)66(56)60(46)58)64(42-19-11-8-12-20-42)44-31-27-40(28-32-44)62(4,5)6/h7-19,21-25,27-39,42H,20,26H2,1-6H3
• InChIKey: SHUCHWVSWWPZJK-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.14
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 167420504) is 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is CC(C)(C)c1ccc(N(c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(C3=CCC(C(C)(C)C)C=C3)c3ccccc3)c3c4ccccc4n5c23)C2C=CC=CC2)cc1.

What is the InChIKey of 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The InChIKey is SHUCHWVSWWPZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54N4/c1-61(2,3)39-25-29-43(30-26-39)63(41-17-9-7-10-18-41)53-35-33-45-49-37-56-50(38-55(49)65-51-23-15-13-21-47(51)57(53)59(45)65)46-34-36-54(58-48-22-14-16-24-52(48)66(56)60(46)58)64(42-19-11-8-12-20-42)44-31-27-40(28-32-44)62(4,5)6/h7-19,21-25,27-39,42H,20,26H2,1-6H3.

What are the key properties of 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 855.14 g/mol, XLogP of 16.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 167420504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).